N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase编号: 774476
• 分子式: C29H36FN3O3
• 平均质量: 493.6128432
• 单一同位素质量: 493.27407025
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C29H36FN3O3/c1-19(2)14-28(34)32(3)27(16-20-6-5-7-24(15-20)36-4)21-10-12-33(13-11-21)29(35)26-18-22-17-23(30)8-9-25(22)31-26/h5-9,15,17-19,21,27,31H,10-14,16H2,1-4H3
• InChIKey: HDGYIVXFLYDUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 12.401724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4943576
• LogD (pH = 7.4): 4.4943542
• Log P: 4.494358
• 摩尔折射率: 139.928 cm^3
• 极化性: 54.550003 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.93
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6